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2-Methyl-3-Nitrobenzeneacetic Acid
CAS: 23876-15-5 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23876-15-5
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
2-Methyl-3-Nitrobenzeneacetic Acid
Benzeneacetic acid, 2-methyl-3-nitro-
Acetic acid, (3-nitro-o-tolyl)-
2-Methyl-3-nitrobenzeneacetic acid
2-(2-Methyl-3-nitrophenyl)acetic acid
2-Methyl-3-nitrophenylacetic acid
Identifiers:
SMILES:
Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChI:
InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
Key Properties
Melting Point
118 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999998 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(C1C)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LWIOFILTAJJDLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 2-Methyl-3-nitrobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | 1.5303200000000001 | RDKit |
| Molar Refractivity | 49.17320000000001 | RDKit |
